3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H14N4OS — CID 7314733

IUPAC3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOCc1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C13H14N4OS/c1-2-18-9-12-16-17-11(14-15-13(17)19-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyUBYHYYHNEHHQQJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.31
Rot. Bonds5

About 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7314733) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7314733
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOCc1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C13H14N4OS/c1-2-18-9-12-16-17-11(14-15-13(17)19-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyUBYHYYHNEHHQQJ-UHFFFAOYSA-N
XLogP2.31
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7314733) is 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOCc1nn2c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UBYHYYHNEHHQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-18-9-12-16-17-11(14-15-13(17)19-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 274.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).